102120
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    5.9741    1.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    3.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1420   -1.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -2.5930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569   -1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -1.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -2.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -1.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -3.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -3.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -3.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -3.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    1.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235    2.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    3.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  1  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102120

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
435

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAgAAAABAAYAACAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAwPAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,5<I>S</I>,7<I>R</I>)-2,6,6-trimethyl-8-tricyclo[5.3.1.0<SUP>1,5</SUP>]undec-8-enyl]methyl acetate

>  <PUBCHEM_IUPAC_NAME>
[(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-11-5-6-15-16(3,4)14-9-17(11,15)8-7-13(14)10-19-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
AICQDCHSUWFHCC-ZUFFMMDNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
262.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
262.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC=C(C(C3)C2(C)C)COC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  7  5
4  20  6
6  21  5
8  16  6

$$$$
